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NCID-ZINC05616027

 MMsINC code: MMs02480727
Type: Neutral
Formula: C29H27NO9
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2Nc2cc(ccc2)C(OC)=O)c2cc(OC)c(O)c(O
C)c2)C1=O
InChI:   InChI=1/C29H27NO9/c1-34-22-8-15(9-23(35-2)27(22)31)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)30-16-6-4-5-14(7-16)28(32)36-3/h4-11,19,24-26,30-31H,12-13H2,1-3H3/t19-,24+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.533 g/mol  logS: -5.24103  SlogP: 4.1081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236674  Sterimol/B1: 4.08523  Sterimol/B2: 4.40128  Sterimol/B3: 7.40515
  Sterimol/B4: 7.66406  Sterimol/L: 20.1923 
 
 Surface and Volume Properties
  Accessible surface: 789.918  Positive charged surface: 569.766  Negative charged surface: 220.152  Volume: 475.625
  Hydrophobic surface: 565.495  Hydrophilic surface: 224.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.